Compound Detail
CHEMBL5093654
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Basic Information
| ChEMBL ID | CHEMBL5093654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNVKLVVDRZDUDB-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
2.61
ALogP
6
HBA
2
HBD
104.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.0
EC50 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 7.35 | 7.35 | 44.7 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.16 | 7.16 | 69.2 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.94 | 5.94 | 1148.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell me... | 33764785 |
| Adenosine receptor A2a | EC50 | = | 44.67 | nM | 7.35 | Partial agonist activity at human A2A receptor expressed in HEK293 cell membrane... | 33764785 |
| Adenosine receptor A1 | Ki | = | 69.18 | nM | 7.16 | Displacement of [3H]-DPCPX from human A1 receptor expressed in CHO cell membrane... | 33764785 |
| Adenosine receptor A3 | Ki | = | 1148.15 | nM | 5.94 | Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane... | 33764785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33764785 | 10.1021/acs.jmedchem.0c01856 | Adenosine receptor A2a | 3 |
| 33764785 | 10.1021/acs.jmedchem.0c01856 | Adenosine receptor A1 | 1 |
| 33764785 | 10.1021/acs.jmedchem.0c01856 | Adenosine receptor A3 | 1 |
| 33764785 | 10.1021/acs.jmedchem.0c01856 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine